Rational Approaches to the Design of Bioactive Compounds: Proceedings of the 8th Eighth European Symposium on Structure-Activity Relationships, 1990(Pharmacochemistry Library)

Quantitative structure-activity relationships constitute a subject which has seen enormous growth in the past decade. Techniques which have been developed and used widely outside of medicinal chemistry are now used by those working with QSAR. These techniques employ powerful computers, molecular graphics systems and sophisticated software. Although QSAR techniques have been developed to optimize activities of known sets of analogs, recent methodologies suggest that these techniques can be useful in the modeling of new chemical entities. The contributions in this state-of-the-art volume cover a wide range of disciplines, tools and ideas which will be of interest to medicinal chemists, pharmacologists and biologists. The book gives an update of progress in the science of the quantitative approaches of the interface between chemistry, physical chemistry and biology-pharmacology. The use of molecular graphics, computational and conformational methods in drug research is extensively covered.

Table of Contents:
A selection of papers: Preface (C. Silipo and A. Vittoria). Opening Address (P. Pratesi). Section I. QSAR: General Aspects (9 papers). New Perspectives in QSAR (C. Hansch). QSAR Analysis of Dose and Property Dependent Activity Classes of Homologous Drugs (K.-J. Schaper, A.K. Saxena). Section II. Parametrization in QSAR: Hydrophobic and Other Descriptors (23 papers). Chromatographic R m Values as Lipophilicity Index (G.L. Biagi et al.). The Strange Story of the Methylene Fragment Value (P.J. Taylor). Drug Design H-Bonding Scale (O.A. Raevsky et al.). The Nature of Molar Refractivity (J.C. Dearden et al.). Section III. Computational Methods in QSAR (17 papers). Exp-Drug, A New Computer Program for Experimental Design in Drug Design (E. Marengo, M. Conterno). Drug Design Artificial Intelligence System (A.M. Sapegin et al.). Selection of Informative Structures for QSAR Studies (S. Clementi et al.). Section IV. Computer Assisted Molecular Modeling and Receptor Mapping (21 papers). Ligands of the Central Benzodiazepine Receptors: Computer-Aided Characterization of Their Specific Interactions (B. Brandau et al.). Computer-Assisted Analysis of the Possible Binding Sites of H 1 -Antagonists (E.E. Polymeropoulos et al.). Structure Activity Relationship of Musk Compounds (D.J.A. De Ridder, H. Schenk). Section V. Peptide Drug Design (4 papers). Computer Calculation of Peptide Hydrophobicity (A.J. Leo). Chemometric Investigation in Peptide QSAR (S. Clementi et al.). Section VI. QSAR Application in Medicinal Chemistry: Concepts and Methodologies (26 papers). QSAR and Modeling of Enzyme Inhibitors, Anticonvulsants and Amphiphilic Drugs Interacting with Membranes (J.K. Seydel et al.). 3D-QSAR: Further Studies on Inhibitors of Angiotensin-Converting Enzyme (S.A. DePriest et al.). QSAR and Conformational Analysis of Antidepressant Diphenyl Sulfide Derivatives (M. Kuchar et al.). Molecular Modeling-Based Design of Novel, Selective, Potent D1 Dopamine Agonists (Y.C. Martin et al.). Section VII. Correlation Analysis in Toxicology, Pharmacokinetics and Environmental Sciences (16 papers). A Strategy for Ranking Chemical Hazards. An Update (M.L. Tosato). QSAR and Biological Parametrization in Toxicology (M. Tichy). COMPACT: A Form of Discriminant Analysis for the Identification of Potential Carcinogens (D.F.V. Lewis et al.). Reliability Control of Alcohol Metabolism Prediction Law (C. Mercier et al.).